LAMMPS (2 Jun 2022)
# 3d Lennard-Jones melt - MDI driver script

units		lj
atom_style	atomic

read_data       data.snapshot
Reading data file ...
  orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  500 atoms
  reading velocities ...
  500 velocities
  read_data CPU = 0.003 seconds

velocity	all create 1.44 87287 loop geom

pair_style	lj/cut 2.5
pair_coeff	1 1 1.0 1.0 2.5

neighbor	0.3 bin
neigh_modify	delay 0 every 1 check yes

fix		1 all nve

fix             2 all mdi/qm add no every 100 virial yes

compute         1 all pressure NULL virial
variable        evirial equal (f_2[1]+f_2[2]+f_2[3])/3

thermo_style    custom step temp pe c_1 c_1[1] c_1[2] c_1[3]

thermo          100

dump            1 all custom 100 dump.snapshot.driver                 id type x y z f_2[1] f_2[2] f_2[3]
dump_modify     1 sort id

run             300 pre no post no every 100                 "print 'QM eng = $(f_2/atoms)'"                 "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'"
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.461 | 4.461 | 4.461 Mbytes
   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
         0   1.44          -6.7733681     -6.2353173     -6.2353173     -6.2353173     -6.2353173    
       100   0.75627629    -5.7579933     -0.4184022     -0.48020229    -0.33571704    -0.43928726   
Loop time of 0.052449 on 1 procs for 100 steps with 500 atoms

print 'QM eng = $(f_2/atoms)'
QM eng = -5.7579933325734575789
print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
QM virial = -0.41840219542566597921 -0.48020228608206266818 -0.33571704057969975477 -0.43928725961523629184
   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
       100   0.75627629    -5.7579933     -0.4184022     -0.48020229    -0.33571704    -0.43928726   
       200   0.75199164    -5.752864      -0.40524506    -0.51524578    -0.27940441    -0.42108499   
Loop time of 0.0497171 on 1 procs for 100 steps with 500 atoms

print 'QM eng = $(f_2/atoms)'
QM eng = -5.7528640103266583949
print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
QM virial = -0.40524505957306500292 -0.515245777483180456 -0.27940441114041408843 -0.42108499009560135251
   Step          Temp          PotEng          c_1           c_1[1]         c_1[2]         c_1[3]    
       200   0.75199164    -5.752864      -0.40524506    -0.51524578    -0.27940441    -0.42108499   
       300   0.75219392    -5.7527975     -0.41843911    -0.24280603    -0.42189159    -0.59061972   
Loop time of 0.0506296 on 1 procs for 100 steps with 500 atoms

Performance: 853255.432 tau/day, 1975.128 timesteps/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.032111   | 0.032111   | 0.032111   |   0.0 | 63.42
Neigh   | 0.012403   | 0.012403   | 0.012403   |   0.0 | 24.50
Comm    | 0.0016352  | 0.0016352  | 0.0016352  |   0.0 |  3.23
Output  | 0.001556   | 0.001556   | 0.001556   |   0.0 |  3.07
Modify  | 0.0023767  | 0.0023767  | 0.0023767  |   0.0 |  4.69
Other   |            | 0.0005478  |            |       |  1.08

Nlocal:            500 ave         500 max         500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1898 ave        1898 max        1898 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:          18744 ave       18744 max       18744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 18744
Ave neighs/atom = 37.488
Neighbor list builds = 31
Dangerous builds = 0
print 'QM eng = $(f_2/atoms)'
QM eng = -5.7527974697327088904
print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'
QM virial = -0.41843911315518900196 -0.24280603320322050043 -0.4218915869116203754 -0.59061971935072643536
Total wall time: 0:00:00
